4-(4-Ethylphenyl)benzoic acid
Basic information
- CAS
5731-13-5- Standard SMILES
CCc1ccc(-c2ccc(C(=O)O)cc2)cc1- InChIKey
SCEBDBNGUCNRCE-UHFFFAOYSA-N- Molecular formula
- C15H14O2
- Average molar mass
- 226.27 g/mol
- Monoisotopic mass
- 226.09937969
Names & identifiers
- Preferred name
- 4-(4-Ethylphenyl)benzoic acid
- IUPAC
- 4-(4-ethylphenyl)benzoic acid
- English name
- 4-(4-Ethylphenyl)benzoic acid
- Molecular formula
- C15H14O2
- Molecular weight
- 226.27
Names & synonyms
5731-13-54-(4-Ethylphenyl)benzoic acid4'-Ethyl-[1,1'-biphenyl]-4-carboxylic acid4'-Ethyl-4-biphenylcarboxylic acid4'-Ethylbiphenyl-4-carboxylic acid4-Ethyl-[1,1-biphenyl]-4-carboxylic acid4-Ethylbiphenyl-4'-carboxylic acidMFCD000102104'-ethyl-biphenyl-4-carboxylic acid[1,1'-Biphenyl]-4-carboxylic acid, 4'-ethyl-CHEMBL443832A831388
Show more names
TIMTEC-BB SBB000662RARECHEM AL BO 08994-(4-Ethylphenyl)BenzoicAci4-Ethylbiphenylcarboxylic acid4-ETHYLBIPHENYL-4-CARBOXYLIC ACID4-Ethylbiphenyl-4'-carboxylic acid,98%
SCHEMBL403155DTXSID20880826[1,1'-Biphenyl]-4-carboxylic acSTR053464''-ethylbiphenyl-4-carboxylic acidBDBM50329374SBB0006624''-ethyl-biphenyl-4-carboxylic acid
Database identifiers
- CAS
5731-13-5- PubChem CID
- 521801
- DTXSID
DTXSID20880826- ChEMBL
CHEMBL443832- EC Number
- 676-568-4
- Nikkaji
- J3.300.217C
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 246
Physicochemical properties
- Melting point
- 221 °C · 221°C
- Boiling point
- 327.88 °C · 327.88°C (rough estimate)
- Density
- 1.0891 · 1.0891 (rough estimate)
- refractive index
- 1.653 · 1.6530 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.22 · 4.22±0.10(Predicted)
- BRN
- 2616112 · 2616112
- CAS DataBase Reference
- 5731 · 5731-13-5(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 24 · 24/25-36-26
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 29163900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25-36-26
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Related reactions
10 records
Compound notes
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